ID: ALA3912137

Max Phase: Preclinical

Molecular Formula: C24H21Cl2N3O3

Molecular Weight: 470.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OC)c(Cc2nc3ccccc3n2CC(=O)Nc2cc(Cl)cc(Cl)c2)c1

Standard InChI:  InChI=1S/C24H21Cl2N3O3/c1-31-19-7-8-22(32-2)15(9-19)10-23-28-20-5-3-4-6-21(20)29(23)14-24(30)27-18-12-16(25)11-17(26)13-18/h3-9,11-13H,10,14H2,1-2H3,(H,27,30)

Standard InChI Key:  LGHVZHHGRWBEFR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 470.36

Molecular Weight (Monoisotopic): 469.0960

AlogP: 5.59

#Rotatable Bonds: 7

Polar Surface Area: 65.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.81

CX Basic pKa: 5.60

CX LogP: 5.25

CX LogD: 5.24

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -1.66

References

1. Kim T, Yang HY, Park BG, Jung SY, Park JH, Park KD, Min SJ, Tae J, Yang H, Cho S, Cho SJ, Song H, Mook-Jung I, Lee J, Pae AN..  (2017)  Discovery of benzimidazole derivatives as modulators of mitochondrial function: A potential treatment for Alzheimer's disease.,  125  [PMID:27855359] [10.1016/j.ejmech.2016.11.017]

Source

Source(1):

• Scientific Literature